Mrv0541 05061310152D          

 15 17  0  0  0  0            999 V2000
    0.4793    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017363

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CCCC2(C)CCC3C(C)(C)CC123

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3

> <INCHI_KEY>
WHXUZXDWQKUIJL-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.595838332646853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,4a,8-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8bH-cyclobuta[d]indene

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.11418621

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.6209

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4a,8-tetramethyl-1H,3H,4H,5H,6H,8bH-cyclobuta[d]indene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017363

> <GENERIC_NAME>
alpha-Panasinsene

$$$$